Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -10315.874315 |
Energy at 298.15K | |
HF Energy | -10315.473425 |
Nuclear repulsion energy | 1441.173158 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1620 | 1586 | ||||
2 | Ag | 248 | 243 | ||||
3 | Ag | 147 | 143 | ||||
4 | Au | 59 | 57 | ||||
5 | B1u | 608 | 595 | ||||
6 | B1u | 186 | 183 | ||||
7 | B2g | 584 | 572 | ||||
8 | B2u | 752 | 736 | ||||
9 | B2u | 123 | 120 | ||||
10 | B3g | 898 | 879 | ||||
11 | B3g | 218 | 213 | ||||
12 | B3u | 267 | 261 |
A | B | C |
---|---|---|
0.02010 | 0.01765 | 0.00940 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.668 |
C2 | 0.000 | 0.000 | -0.668 |
Br3 | 0.000 | 1.630 | 1.730 |
Br4 | 0.000 | -1.630 | 1.730 |
Br5 | 0.000 | -1.630 | -1.730 |
Br6 | 0.000 | 1.630 | -1.730 |
C1 | C2 | Br3 | Br4 | Br5 | Br6 | |
---|---|---|---|---|---|---|
C1 | 1.3362 | 1.9454 | 1.9454 | 2.8996 | 2.8996 | C2 | 1.3362 | 2.8996 | 2.8996 | 1.9454 | 1.9454 | Br3 | 1.9454 | 2.8996 | 3.2603 | 4.7538 | 3.4597 | Br4 | 1.9454 | 2.8996 | 3.2603 | 3.4597 | 4.7538 | Br5 | 2.8996 | 1.9454 | 4.7538 | 3.4597 | 3.2603 | Br6 | 2.8996 | 1.9454 | 3.4597 | 4.7538 | 3.2603 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br5 | 123.076 | C1 | C2 | Br6 | 123.076 | |
C2 | C1 | Br3 | 123.076 | C2 | C1 | Br4 | 123.076 | |
Br3 | C1 | Br4 | 113.847 | Br5 | C2 | Br6 | 113.847 |